Abstract

This work presents an extension of the linear response TDDFT/EFP method to the nonlinear-response regime together with the implementation of nonlinear-response TDDFT/EFP in the quantum-chemistry computer package GAMESS. Included in the new method is the ability to calculate the two-photon absorption cross section and to incorporate solventeffects via the EFP method. The nonlinear-response TDDFT/EFP method is able to make correct qualitative predictions for both gas phase values and aqueous solvent shifts of several important nonlinear properties.

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, through the Ames Laboratory Chemical Physics program. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02–07CH11358.